#------------------------------------------------------------------------------
#$Date: 2025-08-19 09:12:48 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/86/2018630.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018630
loop_
_publ_author_name
'Seela, Frank'
'Mei, Hui'
'Xiong, Hai'
'Budow, Simone'
'Eickmeier, Henning'
'Reuter, Hans'
_publ_section_title
;
 5-Ethynyl-2'-deoxycytidine: a DNA building block with a `clickable' side
 chain
;
_journal_coeditor_code           FG3269
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o395
_journal_page_last               o398
_journal_paper_doi               10.1107/S0108270112038267
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H13 N3 O4'
_chemical_formula_moiety         'C11 H13 N3 O4'
_chemical_formula_sum            'C11 H13 N3 O4'
_chemical_formula_weight         251.24
_chemical_name_common
;
5-Ethynyl-2'-deoxycytidine
;
_chemical_name_systematic
;
4-Amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)-5-
ethynylpyrimidin-2(1H)-one
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.637(3)
_cell_angle_beta                 96.327(3)
_cell_angle_gamma                104.562(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8754(6)
_cell_length_b                   8.1504(6)
_cell_length_c                   10.0893(7)
_cell_measurement_reflns_used    9541
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.05
_cell_measurement_theta_min      2.84
_cell_volume                     580.98(8)
_computing_cell_refinement       'APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 1999) and PLATON (Spek, 2009)'
_computing_publication_material  'Please supply'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0105
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37435
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.292
_refine_ls_abs_structure_details
'established by known chemical absolute configuration'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0629P)²+0.0405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                3671
_reflns_number_total             3715
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg3269.cif
_cod_data_source_block           I
_cod_original_cell_volume        580.98(7)
_cod_database_code               2018630
_cod_database_fobs_code          2018630
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
N N11 0.20809(12) 0.43953(13) 0.20122(10) 0.01442(17) Uani d . 1 1
C C12 0.03746(14) 0.36738(15) 0.22218(12) 0.01459(19) Uani d . 1 1
O O12 -0.00494(12) 0.44509(13) 0.33721(9) 0.01904(17) Uani d . 1 1
N N13 -0.07812(13) 0.21897(14) 0.11876(11) 0.01527(17) Uani d . 1 1
C C14 -0.03033(14) 0.13994(15) -0.00347(12) 0.01487(19) Uani d . 1 1
N N14 -0.15101(14) -0.00409(15) -0.10213(12) 0.0203(2) Uani d . 1 1
H H14A -0.2584 -0.0448 -0.0862 0.024 Uiso calc R 1 1
H H14B -0.1237 -0.0591 -0.1836 0.024 Uiso calc R 1 1
C C15 0.14773(15) 0.20714(15) -0.02631(12) 0.01476(19) Uani d . 1 1
C C15A 0.20166(17) 0.11933(17) -0.15420(13) 0.0180(2) Uani d . 1 1
C C15B 0.2448(2) 0.04364(19) -0.26186(16) 0.0256(2) Uani d . 1 1
H H15C 0.2791 -0.0164 -0.3472 0.031 Uiso calc R 1 1
C C16 0.26164(15) 0.35732(16) 0.08056(12) 0.01514(19) Uani d . 1 1
H H16 0.3805 0.4053 0.0705 0.018 Uiso calc R 1 1
C C11' 0.33639(15) 0.59665(15) 0.31882(12) 0.01489(19) Uani d . 1 1
H H11' 0.2702 0.6709 0.3789 0.018 Uiso calc R 1 1
C C12' 0.45714(15) 0.53873(15) 0.41158(12) 0.01529(19) Uani d . 1 1
H H12B 0.4852 0.4289 0.3544 0.018 Uiso calc R 1 1
H H12A 0.4022 0.5154 0.4900 0.018 Uiso calc R 1 1
C C13' 0.62359(16) 0.70526(16) 0.46870(12) 0.0175(2) Uani d . 1 1
H H13' 0.7336 0.6722 0.4937 0.021 Uiso calc R 1 1
O O13' 0.60188(16) 0.84633(14) 0.58620(11) 0.0293(2) Uani d . 1 1
H H13O 0.5465 0.8007 0.6388 0.044 Uiso calc R 1 1
C C14' 0.63144(15) 0.77133(15) 0.34308(12) 0.01531(18) Uani d . 1 1
H H14' 0.6692 0.9072 0.3808 0.018 Uiso calc R 1 1
C C15' 0.75398(17) 0.70724(18) 0.24649(14) 0.0206(2) Uani d . 1 1
H H15A 0.7443 0.7508 0.1658 0.025 Uiso calc R 1 1
H H15B 0.8796 0.7609 0.3008 0.025 Uiso calc R 1 1
O O15' 0.71121(13) 0.51379(14) 0.19138(10) 0.02194(18) Uani d . 1 1
H H15O 0.7763 0.4815 0.2435 0.033 Uiso calc R 1 1
O O14' 0.45024(11) 0.70271(12) 0.25845(9) 0.01637(15) Uani d . 1 1
N N21 0.18064(13) 0.69955(13) 0.85458(10) 0.01416(17) Uani d . 1 1
C C22 0.36007(14) 0.74465(16) 0.84257(12) 0.0153(2) Uani d . 1 1
O O22 0.39671(13) 0.66786(14) 0.72627(10) 0.02227(19) Uani d . 1 1
N N23 0.48657(13) 0.86851(14) 0.95527(11) 0.01648(18) Uani d . 1 1
C C24 0.44075(14) 0.94509(15) 1.07889(11) 0.01389(19) Uani d . 1 1
N N24 0.56902(14) 1.07296(15) 1.18449(11) 0.01856(19) Uani d . 1 1
H H24A 0.6796 1.1046 1.1717 0.022 Uiso calc R 1 1
H H24B 0.5434 1.1261 1.2672 0.022 Uiso calc R 1 1
C C25 0.25911(15) 0.89344(15) 1.09751(11) 0.01397(19) Uani d . 1 1
C C25A 0.21500(16) 0.97711(17) 1.23093(13) 0.0185(2) Uani d . 1 1
C C25B 0.1884(2) 1.0554(2) 1.34477(16) 0.0318(3) Uani d . 1 1
H H25C 0.1672 1.1178 1.4355 0.038 Uiso calc R 1 1
C C26 0.13338(15) 0.77132(15) 0.98071(12) 0.01407(19) Uani d . 1 1
H H26 0.0112 0.7361 0.9877 0.017 Uiso calc R 1 1
C C21' 0.04531(14) 0.58385(15) 0.72081(11) 0.01455(18) Uani d . 1 1
H H6 0.0878 0.6123 0.6386 0.017 Uiso calc R 1 1
C C22' 0.00606(17) 0.38068(16) 0.68952(13) 0.0192(2) Uani d . 1 1
H H22A 0.0768 0.3281 0.6216 0.023 Uiso calc R 1 1
H H22B 0.0332 0.3566 0.7784 0.023 Uiso calc R 1 1
C C23' -0.19400(17) 0.30364(16) 0.62382(12) 0.0188(2) Uani d . 1 1
H H23 -0.2479 0.1942 0.6474 0.023 Uiso calc R 1 1
O O23' -0.23315(15) 0.25925(15) 0.47273(10) 0.0281(2) Uani d . 1 1
H H23O -0.1568 0.3328 0.4505 0.042 Uiso calc R 1 1
C C24' -0.26492(15) 0.45919(16) 0.70095(12) 0.0171(2) Uani d . 1 1
H H24 -0.3661 0.4609 0.6327 0.021 Uiso calc R 1 1
C C25' -0.32987(16) 0.4499(2) 0.83440(14) 0.0223(2) Uani d . 1 1
H H25B -0.3572 0.5633 0.8842 0.027 Uiso calc R 1 1
H H25A -0.4410 0.3468 0.8085 0.027 Uiso calc R 1 1
O O25' -0.19509(14) 0.42658(14) 0.92620(10) 0.02288(19) Uani d . 1 1
H H25O -0.2299 0.4247 1.0016 0.034 Uiso calc R 1 1
O O24' -0.11762(11) 0.62413(11) 0.73418(9) 0.01591(15) Uani d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C16 N11 C12 120.77(10) n
C16 N11 C11' 120.22(9) n
C12 N11 C11' 118.73(9) n
O12 C12 N13 121.80(10) n
O12 C12 N11 118.69(10) n
N13 C12 N11 119.50(10) n
C14 N13 C12 120.63(10) n
N14 C14 N13 117.80(10) n
N14 C14 C15 120.95(10) n
N13 C14 C15 121.24(10) n
C14 N14 H14A 120.0 n
C14 N14 H14B 120.0 n
H14A N14 H14B 120.0 n
C16 C15 C15A 121.85(10) n
C16 C15 C14 116.64(10) n
C15A C15 C14 121.51(10) n
C15B C15A C15 179.09(14) y
C15A C15B H15C 180.0 n
N11 C16 C15 121.12(10) n
N11 C16 H16 119.4 n
C15 C16 H16 119.4 n
O14' C11' N11 108.30(9) y
O14' C11' C12' 106.37(9) n
N11 C11' C12' 112.16(9) n
O14' C11' H11' 110.0 n
N11 C11' H11' 110.0 n
C12' C11' H11' 110.0 n
C11' C12' C13' 101.47(9) n
C11' C12' H12B 111.5 n
C13' C12' H12B 111.5 n
C11' C12' H12A 111.5 n
C13' C12' H12A 111.5 n
H12B C12' H12A 109.3 n
O13' C13' C12' 111.94(10) n
O13' C13' C14' 107.61(10) n
C12' C13' C14' 102.69(9) n
O13' C13' H13' 111.4 n
C12' C13' H13' 111.4 n
C14' C13' H13' 111.4 n
C13' O13' H13O 109.5 n
O14' C14' C15' 108.15(10) n
O14' C14' C13' 106.28(9) n
C15' C14' C13' 115.30(10) n
O14' C14' H14' 109.0 n
C15' C14' H14' 109.0 n
C13' C14' H14' 109.0 n
O15' C15' C14' 112.24(10) y
O15' C15' H15A 109.2 n
C14' C15' H15A 109.2 n
O15' C15' H15B 109.2 n
C14' C15' H15B 109.2 n
H15A C15' H15B 107.9 n
C15' O15' H15O 109.5 n
C11' O14' C14' 109.75(8) n
C26 N21 C22 120.75(10) n
C26 N21 C21' 122.20(9) n
C22 N21 C21' 116.83(9) n
O22 C22 N23 122.32(10) n
O22 C22 N21 117.99(10) n
N23 C22 N21 119.68(10) n
C24 N23 C22 120.06(10) n
N24 C24 N23 117.70(10) n
N24 C24 C25 120.67(10) n
N23 C24 C25 121.63(10) n
C24 N24 H24A 120.0 n
C24 N24 H24B 120.0 n
H24A N24 H24B 120.0 n
C26 C25 C25A 122.76(10) n
C26 C25 C24 116.93(10) n
C25A C25 C24 120.20(10) n
C25B C25A C25 175.83(14) y
C25A C25B H25C 180.0 n
N21 C26 C25 120.77(10) n
N21 C26 H26 119.6 n
C25 C26 H26 119.6 n
O24' C21' N21 108.52(9) y
O24' C21' C22' 107.12(9) n
N21 C21' C22' 113.60(9) n
O24' C21' H6 109.2 n
N21 C21' H6 109.2 n
C22' C21' H6 109.2 n
C23' C22' C21' 103.44(9) n
C23' C22' H22A 111.1 n
C21' C22' H22A 111.1 n
C23' C22' H22B 111.1 n
C21' C22' H22B 111.1 n
H22A C22' H22B 109.0 n
O23' C23' C22' 113.34(10) n
O23' C23' C24' 111.04(11) n
C22' C23' C24' 102.40(9) n
O23' C23' H23 109.9 n
C22' C23' H23 109.9 n
C24' C23' H23 109.9 n
C23' O23' H23O 109.5 n
O24' C24' C25' 110.64(10) n
O24' C24' C23' 105.31(9) n
C25' C24' C23' 115.36(11) n
O24' C24' H24 108.4 n
C25' C24' H24 108.4 n
C23' C24' H24 108.4 n
O25' C25' C24' 109.43(10) y
O25' C25' H25B 109.8 n
C24' C25' H25B 109.8 n
O25' C25' H25A 109.8 n
C24' C25' H25A 109.8 n
H25B C25' H25A 108.2 n
C25' O25' H25O 109.5 n
C21' O24' C24' 110.77(9) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N11 C16 1.3575(14) n
N11 C12 1.3932(14) n
N11 C11' 1.4773(14) y
C12 O12 1.2576(13) n
C12 N13 1.3456(14) n
N13 C14 1.3395(14) n
C14 N14 1.3250(14) n
C14 C15 1.4440(15) n
N14 H14A 0.8800 n
N14 H14B 0.8800 n
C15 C16 1.3626(15) n
C15 C15A 1.4286(16) y
C15A C15B 1.1978(18) y
C15B H15C 0.9500 n
C16 H16 0.9500 n
C11' O14' 1.4104(14) n
C11' C12' 1.5215(16) n
C11' H11' 1.0000 n
C12' C13' 1.5269(15) n
C12' H12B 0.9900 n
C12' H12A 0.9900 n
C13' O13' 1.4244(15) n
C13' C14' 1.5287(16) n
C13' H13' 1.0000 n
O13' H13O 0.8400 n
C14' O14' 1.4502(13) n
C14' C15' 1.5131(17) n
C14' H14' 1.0000 n
C15' O15' 1.4282(17) n
C15' H15A 0.9900 n
C15' H15B 0.9900 n
O15' H15O 0.8400 n
N21 C26 1.3558(14) n
N21 C22 1.3970(14) n
N21 C21' 1.4869(14) y
C22 O22 1.2442(13) n
C22 N23 1.3474(15) n
N23 C24 1.3380(14) n
C24 N24 1.3287(14) n
C24 C25 1.4373(15) n
N24 H24A 0.8800 n
N24 H24B 0.8800 n
C25 C26 1.3629(15) n
C25 C25A 1.4259(16) y
C25A C25B 1.1925(18) y
C25B H25C 0.9500 n
C26 H26 0.9500 n
C21' O24' 1.4121(14) n
C21' C22' 1.5245(17) n
C21' H6 1.0000 n
C22' C23' 1.5239(18) n
C22' H22A 0.9900 n
C22' H22B 0.9900 n
C23' O23' 1.4275(15) n
C23' C24' 1.5318(18) n
C23' H23 1.0000 n
O23' H23O 0.8400 n
C24' O24' 1.4517(14) n
C24' C25' 1.5092(17) n
C24' H24 1.0000 n
C25' O25' 1.4206(16) n
C25' H25B 0.9900 n
C25' H25A 0.9900 n
O25' H25O 0.8400 n
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N14 H14A N23 1_444 0.88 2.09 2.9696(14) 177.9
O13' H13O O22 . 0.84 1.88 2.7127(14) 170.0
O15' H15O O12 1_655 0.84 2.01 2.8119(13) 160.3
N24 H24A N13 1_666 0.88 2.11 2.9708(14) 166.4
O23' H23O O12 . 0.84 2.00 2.8090(13) 161.8
O25' H25O O15' 1_456 0.84 1.97 2.7733(13) 159.5
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C16 N11 C12 O12 178.09(10) n
C11' N11 C12 O12 4.16(15) n
C16 N11 C12 N13 -2.92(16) n
C11' N11 C12 N13 -176.85(10) n
O12 C12 N13 C14 179.23(10) y
N11 C12 N13 C14 0.27(16) n
C12 N13 C14 N14 -178.96(11) n
C12 N13 C14 C15 2.13(16) n
N14 C14 C15 C16 179.20(12) n
N13 C14 C15 C16 -1.92(16) n
N14 C14 C15 C15A -1.28(17) y
N13 C14 C15 C15A 177.60(11) n
C12 N11 C16 C15 3.11(17) n
C11' N11 C16 C15 176.94(10) n
C15A C15 C16 N11 179.77(11) n
C14 C15 C16 N11 -0.71(16) n
C16 N11 C11' O14' 36.87(13) n
C12 N11 C11' O14' -149.17(10) y
C16 N11 C11' C12' -80.21(13) n
C12 N11 C11' C12' 93.75(11) n
O14' C11' C12' C13' 34.78(11) n
N11 C11' C12' C13' 153.00(9) n
C11' C12' C13' O13' 80.54(11) n
C11' C12' C13' C14' -34.61(11) n
O13' C13' C14' O14' -94.60(11) n
C12' C13' C14' O14' 23.65(11) n
O13' C13' C14' C15' 145.59(11) n
C12' C13' C14' C15' -96.16(12) n
O14' C14' C15' O15' -63.25(12) n
C13' C14' C15' O15' 55.52(14) y
N11 C11' O14' C14' -141.55(9) n
C12' C11' O14' C14' -20.80(11) n
C15' C14' O14' C11' 122.28(10) n
C13' C14' O14' C11' -2.08(11) n
C26 N21 C22 O22 176.49(11) n
C21' N21 C22 O22 -8.78(16) n
C26 N21 C22 N23 -3.72(16) n
C21' N21 C22 N23 171.01(10) n
O22 C22 N23 C24 -178.87(11) y
N21 C22 N23 C24 1.34(16) n
C22 N23 C24 N24 -176.72(11) n
C22 N23 C24 C25 2.55(17) n
N24 C24 C25 C26 175.16(11) n
N23 C24 C25 C26 -4.10(16) n
N24 C24 C25 C25A -1.07(17) y
N23 C24 C25 C25A 179.68(11) n
C22 N21 C26 C25 2.06(16) n
C21' N21 C26 C25 -172.38(11) n
C25A C25 C26 N21 177.82(11) n
C24 C25 C26 N21 1.70(16) n
C26 N21 C21' O24' 23.26(14) n
C22 N21 C21' O24' -151.39(10) y
C26 N21 C21' C22' -95.76(12) n
C22 N21 C21' C22' 89.59(12) n
O24' C21' C22' C23' 24.02(12) n
N21 C21' C22' C23' 143.84(9) n
C21' C22' C23' O23' 87.43(12) n
C21' C22' C23' C24' -32.25(11) n
O23' C23' C24' O24' -91.50(11) n
C22' C23' C24' O24' 29.77(11) n
O23' C23' C24' C25' 146.21(10) n
C22' C23' C24' C25' -92.52(11) n
O24' C24' C25' O25' -67.73(13) n
C23' C24' C25' O25' 51.66(14) y
N21 C21' O24' C24' -128.27(9) n
C22' C21' O24' C24' -5.25(12) n
C25' C24' O24' C21' 109.57(11) n
C23' C24' O24' C21' -15.72(11) n
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 19485798
2 PubChem 139061383
